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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| semi-empirical | PM3 | 1600R |
|---|---|---|
| PM6 | 2497 | |
| composite | G2 | 2553R |
| G3 | 2579R | |
| G3B3 | 2417 | |
| G3MP2 | 2579 | |
| G4 | 2412 | |
| CBS-Q | 2541R |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 2405R | 2447R | 2375R | 2402R | 2548R | 2558R | |||
| ROHF | 2551 | 2560 | ||||||||
| density functional | LSDA | 2355R | ||||||||
| BLYP | 2291R | 2315R | ||||||||
| B1B95 | 2259 | 2428R | 2447R | |||||||
| B3LYP | 2242R | 2266R | 2236R | 2254R | 2382R | 2403R | ||||
| B3LYPultrafine | 2382R | 2403R | ||||||||
| B3PW91 | 2409R | 2428R | ||||||||
| mPW1PW91 | 2429R | 2448R | ||||||||
| M06-2X | 2460R | 2483R | ||||||||
| PBEPBE | 2198 | 2222 | 2191 | 2211 | 2329R | 2351R | ||||
| PBEPBEultrafine | 2329R | 2351R | ||||||||
| PBE1PBE | 2426R | 2444R | ||||||||
| HSEh1PBE | 2420R | 2439R | ||||||||
| TPSSh | 2404R | 2422R | ||||||||
| wB97X-D | 2329R | 2356R | 2305R | 2338R | 2446R | 2464R | ||||
| B97D3 | 2328R | 2353R | ||||||||
| Moller Plesset perturbation | MP2 | 2288R | 2327R | 2282R | 2296R | 2537R | 2511R | |||
| MP2=FULL | 2554R | 2513R | ||||||||
| ROMP2 | 2514 | |||||||||
| MP3 | 2501 | 2478 | ||||||||
| MP3=FULL | 2514 | 2480 | ||||||||
| MP4 | 2475 | 2451 | ||||||||
| MP4=FULL | 2491 | 2454 | ||||||||
| B2PLYP | 2444R | 2450R | ||||||||
| B2PLYP=FULL | 2449R | 2449R | ||||||||
| B2PLYP=FULLultrafine | 2449R | 2449R | ||||||||
| Configuration interaction | CID | 2515 | 2504 | |||||||
| CISD | 2508 | 2498 | ||||||||
| Quadratic configuration interaction | QCISD | 2472 | 2449 | |||||||
| QCISD(T) | 2454 | 2431 | ||||||||
| QCISD(T)=FULL | 2469 | 2433 | ||||||||
| Coupled Cluster | CCD | 2484 | 2461 | |||||||
| CCSD | 2472 | 2449 | ||||||||
| CCSD=FULL | 2488 | 2453 | ||||||||
| CCSD(T) | 2454 | 2431 | ||||||||
| CCSD(T)=FULL | 2469 | 2433 |
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